Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite/galaxyconfigs/tools/GridBuilder.xml @ 5:b7a89b15646f

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author marcel
date Tue, 12 Jul 2011 10:23:33 -0400
parents ff6df146c0d5
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4:02c8570cde57 5:b7a89b15646f
1 1
2 <!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.--> 2 <!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
3 <tool id="gridbuilder" name="GridBuilder" version="0.94"> 3 <tool id="gridbuilder" name="GridBuilder" version="0.95">
4 <description>create score-grids for docking</description> 4 <description>create score-grids for docking</description>
5 <command interpreter="bash"><![CDATA[../../GridBuilder 5 <command interpreter="bash"><![CDATA[../../GridBuilder
6 #if str( $rec ) != '' and str( $rec ) != 'None' : 6 #if str( $rec ) != '' and str( $rec ) != 'None' :
7 -rec "$rec" 7 -rec "$rec"
8 #end if 8 #end if
16 -grd "$grd" 16 -grd "$grd"
17 #end if 17 #end if
18 | tail -n 5 18 | tail -n 5
19 ]]></command> 19 ]]></command>
20 <inputs> 20 <inputs>
21 <param name="rec" label="receptor pdb-file" optional="false" type="data" format="pdb"/> 21 <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
22 <param name="rl" label="reference-ligand" optional="false" type="data" format="mol2/sdf/drf"/> 22 <param name="rl" optional="false" label="reference-ligand" type="data" format="mol2/sdf/drf"/>
23 <param name="ini" label="configuration file" optional="true" type="data" format="ini"/> 23 <param name="ini" optional="true" label="configuration file" type="data" format="ini"/>
24 </inputs> 24 </inputs>
25 <outputs> 25 <outputs>
26 <data name="grd" format="grd.tgz"/> 26 <data name="grd" format="grd.tgz"/>
27 </outputs> 27 </outputs>
28 <help>This tool precalculates a score-grid for a binding pocket of a given receptor. 28 <help>This tool precalculates a score-grid for a binding pocket of a given receptor.